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Crystal structure of 2-chloro-1,3-(2,6-diiso-propyl-phen-yl)-4,5-dihydro-1H-imidazol-3-ium tetra-kis-(3,5-tri-fluoro-methyl-phen-yl)borate.

ABSTRACT: The title compound, C27H38ClN2+·C32H12BF24-, was synthesized by reacting the product formed from a previous reaction between 1,3-bis-(2,6-diiso-propyl-phen-yl)imidazolinium-2-carboxyl-ate (SIPrCO2), and SOCl2, with sodium tetra-kis-[3,5-bis-(tri-fluoro-meth-yl)phen-yl]borate (NaBARF). In the cation, the imidazole ring is in a half-chair conformation and the formerly carbene carbon atom is bonded in a distorted trigonal-planar geometry with N-C-Cl angles of 122.96?(16) and 122.21?(16)° and an N-C-N angle of 114.83?(18)°. In the crystal, weak C-H?F hydrogen bonds link the cations and anions, forming a three-dimensional network. In addition, a short Cl?F contact of 3.213?Å and several short F?F contacts less than the sum of the van der Waals radii [1.47?Å + 1.47?Å = 2.94?Å] are observed. The F atoms of two of the CF3 groups were refined as disordered over four sets of sites.

SUBMITTER: Stack DL

PROVIDER: S-EPMC5050779 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature

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Crystal structure of 2-chloro-1,3-(2,6-diiso-propyl-phen-yl)-4,5-dihydro-1H-imidazol-3-ium tetra-kis-(3,5-tri-fluoro-methyl-phen-yl)borate.

Stack Darcie L DL Masuda Jason D JD

Acta crystallographica. Section E, Crystallographic communications 20160923 Pt 10

The title compound, C27H38ClN2+·C32H12BF24-, was synthesized by reacting the product formed from a previous reaction between 1,3-bis-(2,6-diiso-propyl-phen-yl)imidazolinium-2-carboxyl-ate (SIPrCO2), and SOCl2, with sodium tetra-kis-[3,5-bis-(tri-fluoro-meth-yl)phen-yl]borate (NaBARF). In the cation, the imidazole ring is in a half-chair conformation and the formerly carbene carbon atom i ...[more]

PMID: 27746944

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Project description:The title compounds, [FeCl2(C15H20N2)4], (I), [FeBr2(C15H20N2)4], (II), and [FeBr2(C15H20N2)4]·2C4H10O, (IIb), respectively, all have triclinic symmetry, with (I) and (II) being isotypic. The Fe(II) atoms in each of the structures are located on an inversion center. They have octa-hedral FeX 2N4 (X = Cl and Br, respectively) coordination spheres with the Fe(II) atom coordinated by two halide ions in a trans arrangement and by the tertiary N atom of four aryl-imidazole ligands [1-(2,6-diiso-propyl-phen-yl)-1H-imidazole] in the equatorial plane. In the two independent ligands, the benzene and imidazole rings are almost normal to one another, with dihedral angles of 88.19?(15) and 79.26?(14)° in (I), 87.0?(3) and 79.2?(3)° in (II), and 84.71?(11) and 80.58?(13)° in (IIb). The imidazole rings of the two independent ligand mol-ecules are inclined to one another by 70.04?(15), 69.3?(3) and 61.55?(12)° in (I), (II) and (IIb), respectively, while the benzene rings are inclined to one another by 82.83?(13), 83.0?(2) and 88.16?(12)°, respectively. The various dihedral angles involving (IIb) differ slightly from those in (I) and (II), probably due to the close proximity of the diethyl ether solvent mol-ecule. There are a number of C-H?halide hydrogen bonds in each mol-ecule involving the CH groups of the imidazole units. In the structures of compounds (I) and (II), mol-ecules are linked via pairs of C-H?halogen hydrogen bonds, forming chains along the a axis that enclose R 2 (2)(12) ring motifs. The chains are linked by C-H?? inter-actions, forming sheets parallel to (001). In the structure of compound (IIb), mol-ecules are linked via pairs of C-H?halogen hydrogen bonds, forming chains along the b axis, and the diethyl ether solvent mol-ecules are attached to the chains via C-H?O hydrogen bonds. The chains are linked by C-H?? inter-actions, forming sheets parallel to (001). In (I) and (II), the methyl groups of an isopropyl group are disordered over two positions [occupancy ratio = 0.727?(13):0.273?(13) and 0.5:0.5, respectively]. In (IIb), one of the ethyl groups of the diethyl ether solvent mol-ecule is disordered over two positions (occupancy ratio = 0.5:0.5).

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Crystal structure of 2-chloro-1,3-(2,6-diiso-propyl-phen-yl)-4,5-dihydro-1H-imidazol-3-ium tetra-kis-(3,5-tri-fluoro-methyl-phen-yl)borate.

Publications

Crystal structure of 2-chloro-1,3-(2,6-diiso-propyl-phen-yl)-4,5-dihydro-1<i>H</i>-imidazol-3-ium tetra-kis-(3,5-tri-fluoro-methyl-phen-yl)borate.

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